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Showing metabocard for 1,9-Pyrazoloanthrone (HMDB0244499)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:39:17 UTC
Update Date2021-09-26 22:52:17 UTC
HMDB IDHMDB0244499
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,9-Pyrazoloanthrone
Description1,9-Pyrazoloanthrone, also known as c.i. 70300 or SP 600125, belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Based on a literature review a significant number of articles have been published on 1,9-Pyrazoloanthrone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,9-pyrazoloanthrone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,9-Pyrazoloanthrone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244499 (1,9-Pyrazoloanthrone)

537
  Mrv0541 02231215432D          

 17 20  0  0  0  0            999 V2000
    2.2133    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -1.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    1.5848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    1.5848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244499 (1,9-Pyrazoloanthrone)

HMDB0244499
     RDKit          3D
1,9-Pyrazoloanthrone
 25 28  0  0  0  0  0  0  0  0999 V2000
    0.1147   -2.9420    0.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -1.7075    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -0.9249    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -1.5325    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241   -0.7420    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    0.6274   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    1.2271   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.4628   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    1.1760   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    2.4508   -0.3369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    2.4960   -0.3433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    1.2275   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415    0.6103   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -0.7729    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -1.5443    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   -0.9515    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.4047   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -2.5923    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -1.2236    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    1.2324   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    2.3148   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    3.3405   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104    1.2160   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169   -1.2359    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284   -2.6169    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
  8  3  1  0
 17  9  1  0
 17 12  2  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 11 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
M  END
Download

3D SDF for HMDB0244499 (1,9-Pyrazoloanthrone)

537
  Mrv0541 02231215432D          

 17 20  0  0  0  0            999 V2000
    2.2133    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -1.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    1.5848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    1.5848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244499

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1C2=CC=CC3=C2C(=NN3)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)

> <INCHI_KEY>
ACPOUJIDANTYHO-UHFFFAOYSA-N

> <FORMULA>
C14H8N2O

> <MOLECULAR_WEIGHT>
220.2261

> <EXACT_MASS>
220.063662888

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.715243475079006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14,15-diazatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.8154905973333335

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.766082653968361

> <JCHEM_PKA_STRONGEST_BASIC>
0.4565368213464193

> <JCHEM_POLAR_SURFACE_AREA>
45.75

> <JCHEM_REFRACTIVITY>
65.35480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,15-diazatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244499 (1,9-Pyrazoloanthrone)

HMDB0244499
     RDKit          3D
1,9-Pyrazoloanthrone
 25 28  0  0  0  0  0  0  0  0999 V2000
    0.1147   -2.9420    0.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -1.7075    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -0.9249    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -1.5325    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241   -0.7420    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    0.6274   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    1.2271   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.4628   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    1.1760   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    2.4508   -0.3369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    2.4960   -0.3433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    1.2275   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415    0.6103   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -0.7729    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -1.5443    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   -0.9515    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.4047   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -2.5923    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -1.2236    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    1.2324   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    2.3148   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    3.3405   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104    1.2160   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169   -1.2359    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284   -2.6169    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
  8  3  1  0
 17  9  1  0
 17 12  2  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 11 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
M  END
Download

PDB for HMDB0244499 (1,9-Pyrazoloanthrone)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 537                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       4.131   0.588   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.798   1.358   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.464   0.588   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.464  -0.952   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.798  -1.722   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.131  -0.952   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.206   0.588   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.536   1.358   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.867   0.588   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.867  -0.952   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.536  -1.722   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.206  -0.952   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.134  -1.722   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.134   1.358   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.136  -3.262   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -0.436   2.958   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -1.976   2.958   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    8   12   14                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13    4   12   15                                                  
CONECT   14    3    7   16                                                  
CONECT   15   13                                                            
CONECT   16   14   17                                                       
CONECT   17    8   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   40    0
END
Download

3D PDB for HMDB0244499 (1,9-Pyrazoloanthrone)

COMPND    HMDB0244499
HETATM    1  O1  UNL     1       0.115  -2.942   0.404  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.124  -1.707   0.235  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.344  -0.925   0.127  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.601  -1.532   0.211  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.724  -0.742   0.103  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.671   0.627  -0.086  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.432   1.227  -0.168  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.288   0.463  -0.063  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.013   1.176  -0.162  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.404   2.451  -0.337  1.00  0.00           N  
HETATM   11  N2  UNL     1      -1.749   2.496  -0.343  1.00  0.00           N  
HETATM   12  C9  UNL     1      -2.211   1.228  -0.169  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.441   0.610  -0.084  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.532  -0.773   0.106  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.384  -1.544   0.212  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.142  -0.951   0.131  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.121   0.405  -0.056  1.00  0.00           C  
HETATM   18  H1  UNL     1       2.625  -2.592   0.357  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.703  -1.224   0.169  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.573   1.232  -0.169  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.361   2.315  -0.318  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.335   3.340  -0.459  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.310   1.216  -0.168  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.517  -1.236   0.169  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.428  -2.617   0.359  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4    4    8
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9
CONECT    9   10   10   17
CONECT   10   11
CONECT   11   12   22
CONECT   12   13   17   17
CONECT   13   14   14   23
CONECT   14   15   24
CONECT   15   16   16   25
CONECT   16   17
END
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SMILES for HMDB0244499 (1,9-Pyrazoloanthrone)

O=C1C2=CC=CC3=C2C(=NN3)C2=C1C=CC=C2
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INCHI for HMDB0244499 (1,9-Pyrazoloanthrone)

InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2H-Dibenzo[CD,g]indazol-6-oneChEBI
C.I. 70300ChEBI
PyrazolanthroneChEBI
PyrazoleanthroneChEBI
SP 600125ChEBI
SP600125ChEBI
Anthra(1,9-CD)pyrazol-6(2H)-oneHMDB
2H-Dibenzo(CD,g)indazol-6-oneHMDB
1,9-PyrazoloanthroneChEBI
Chemical FormulaC14H8N2O
Average Molecular Weight220.2261
Monoisotopic Molecular Weight220.063662888
IUPAC Name14,15-diazatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
Traditional Name14,15-diazatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CAS Registry NumberNot Available
SMILES
O=C1C2=CC=CC3=C2C(=NN3)C2=C1C=CC=C2
InChI Identifier
InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
InChI KeyACPOUJIDANTYHO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassNot Available
Direct ParentAnthracenes
Alternative Parents
Substituents
  • Anthracene
  • Benzopyrazole
  • Indazole
  • Aryl ketone
  • Heteroaromatic compound
  • Pyrazole
  • Azole
  • Ketone
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.76ALOGPS
logP2.82ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)12.77ChemAxon
pKa (Strongest Basic)0.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area45.75 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity65.35 m³·mol⁻¹ChemAxon
Polarizability22.72 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+150.76230932474
DeepCCS[M-H]-148.36730932474
DeepCCS[M-2H]-181.62930932474
DeepCCS[M+Na]+156.70530932474
AllCCS[M+H]+148.132859911
AllCCS[M+H-H2O]+143.832859911
AllCCS[M+NH4]+152.032859911
AllCCS[M+Na]+153.132859911
AllCCS[M-H]-151.732859911
AllCCS[M+Na-2H]-150.732859911
AllCCS[M+HCOO]-149.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.6.3 minutes32390414
Predicted by Siyang on May 30, 202212.8062 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.28 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1895.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid393.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid149.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid232.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid275.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid479.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid604.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)91.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1110.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid393.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1300.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid348.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid397.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate414.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA330.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water115.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,9-PyrazoloanthroneO=C1C2=CC=CC3=C2C(=NN3)C2=C1C=CC=C23523.8Standard polar33892256
1,9-PyrazoloanthroneO=C1C2=CC=CC3=C2C(=NN3)C2=C1C=CC=C22393.9Standard non polar33892256
1,9-PyrazoloanthroneO=C1C2=CC=CC3=C2C(=NN3)C2=C1C=CC=C22457.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,9-Pyrazoloanthrone,1TMS,isomer #1C[Si](C)(C)N1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C32548.4Semi standard non polar33892256
1,9-Pyrazoloanthrone,1TMS,isomer #1C[Si](C)(C)N1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C32409.8Standard non polar33892256
1,9-Pyrazoloanthrone,1TMS,isomer #1C[Si](C)(C)N1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C33047.2Standard polar33892256
1,9-Pyrazoloanthrone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C32793.2Semi standard non polar33892256
1,9-Pyrazoloanthrone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C32587.9Standard non polar33892256
1,9-Pyrazoloanthrone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C33090.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,9-Pyrazoloanthrone GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0490000000-95d60ee1c6f6df2c57d02021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,9-Pyrazoloanthrone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Pyrazoloanthrone 10V, Positive-QTOFsplash10-00di-0090000000-64bf89dfe95598b9e0192016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Pyrazoloanthrone 20V, Positive-QTOFsplash10-0a4i-0920000000-226fa3c850d818fa49ad2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Pyrazoloanthrone 40V, Positive-QTOFsplash10-014i-1910000000-4af8e29180a583a21ae12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Pyrazoloanthrone 10V, Negative-QTOFsplash10-014i-0090000000-854757a881e6c7b7e94a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Pyrazoloanthrone 20V, Negative-QTOFsplash10-014i-0090000000-ef04a7dd6ac5e74e94552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Pyrazoloanthrone 40V, Negative-QTOFsplash10-014i-0890000000-232df6e625edf3ab6c792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Pyrazoloanthrone 10V, Positive-QTOFsplash10-00di-0090000000-edf81738e91fe9c9d1432021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Pyrazoloanthrone 20V, Positive-QTOFsplash10-00di-0090000000-edf81738e91fe9c9d1432021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Pyrazoloanthrone 40V, Positive-QTOFsplash10-00di-0090000000-edf81738e91fe9c9d1432021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Pyrazoloanthrone 10V, Negative-QTOFsplash10-014i-0090000000-de26bc4b37ed48fd72cd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Pyrazoloanthrone 20V, Negative-QTOFsplash10-014i-0090000000-de26bc4b37ed48fd72cd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Pyrazoloanthrone 40V, Negative-QTOFsplash10-014i-0090000000-de26bc4b37ed48fd72cd2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01782
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8201
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,9-Pyrazoloanthrone
METLIN IDNot Available
PubChem Compound8515
PDB IDNot Available
ChEBI ID90695
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]